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Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

Stamatakis, M; Vlachos, DG; (2012) Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers. ACS CATALYSIS , 2 (12) pp. 2648-2663. 10.1021/cs3005709.

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Type: Article
Title: Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers
DOI: 10.1021/cs3005709
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Chemistry, rational catalyst design, kinetic Monte Carlo, surface kinetics, adsorption, desorption, diffusion, reaction, adsorbate-adsorbate interactions, cluster expansion, WATER-GAS SHIFT, DENSITY-FUNCTIONAL THEORY, FINDING SADDLE-POINTS, NO-CO REACTION, 1ST-PRINCIPLES-BASED MOLECULAR SIMULATION, PROGRAMMED DESORPTION SPECTRA, SURFACE-REACTION MODEL, MINIMUM ENERGY PATHS, AB-INITIO ANALYSIS, HETEROGENEOUS CATALYSIS
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: http://discovery.ucl.ac.uk/id/eprint/1375938
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